Nature of electronic states of substitutional nitrogen in anatase supercell: a DFT study

This work presents the calculation of electronic structure of nitrogen doped anatase semiconductor using density functional theory. The calculated result is compared with earlier reports to give a possible explanation for the nature of the electronic state of nitrogen doped anatase in substitutional position. Electronic structure and density of states are calculated using PWscf code for supercell consisting of forty eight atoms. The computed band gap value and density of states are in agreement with the previous reports. Disagreement among the previous simulation works are discussed by comparing the present work and the reason for the disagreement is attributed to the symmetry around nitrogen environment in the supercell.